PC-Compounds ::= {
  {
    id {
      id cid 21002802
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      element {
        f,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        24,
        25,
        25,
        25
      },
      aid2 {
        23,
        21,
        25,
        7,
        8,
        11,
        9,
        10,
        12,
        11,
        22,
        16,
        22,
        9,
        26,
        27,
        10,
        28,
        29,
        30,
        31,
        32,
        33,
        13,
        14,
        15,
        16,
        17,
        18,
        34,
        19,
        35,
        20,
        21,
        36,
        23,
        37,
        23,
        38,
        24,
        39,
        24,
        40,
        41,
        42,
        43,
        44
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44
        },
        conformers {
          {
            x {
              { 63981, 10, -4 },
              { 2868, 10, -3 },
              { 63981, 10, -4 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 63981, 10, -4 },
              { 5532, 10, -3 },
              { 72641, 10, -4 },
              { 5532, 10, -3 },
              { 72641, 10, -4 },
              { 63981, 10, -4 },
              { 63981, 10, -4 },
              { 5532, 10, -3 },
              { 5532, 10, -3 },
              { 72641, 10, -4 },
              { 5532, 10, -3 },
              { 46381, 10, -4 },
              { 5532, 10, -3 },
              { 72641, 10, -4 },
              { 46381, 10, -4 },
              { 3732, 10, -3 },
              { 72641, 10, -4 },
              { 63981, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 532, 10, -2 },
              { 49215, 10, -4 },
              { 78747, 10, -4 },
              { 74762, 10, -4 },
              { 49215, 10, -4 },
              { 532, 10, -2 },
              { 74762, 10, -4 },
              { 78747, 10, -4 },
              { 49951, 10, -4 },
              { 7801, 10, -3 },
              { 46453, 10, -4 },
              { 49951, 10, -4 },
              { 7801, 10, -3 },
              { 46453, 10, -4 },
              { 7801, 10, -3 },
              { 31963, 10, -4 },
              { 23079, 10, -4 },
              { 14619, 10, -4 },
              { 16921, 10, -4 }
            },
            y {
              { -45173, 10, -4 },
              { 24585, 10, -4 },
              { 14827, 10, -4 },
              { -5173, 10, -4 },
              { 29827, 10, -4 },
              { 44827, 10, -4 },
              { 9827, 10, -4 },
              { 9827, 10, -4 },
              { -173, 10, -4 },
              { -173, 10, -4 },
              { 24827, 10, -4 },
              { -15173, 10, -4 },
              { 29827, 10, -4 },
              { -20173, 10, -4 },
              { -20173, 10, -4 },
              { 39827, 10, -4 },
              { 2448, 10, -3 },
              { -30173, 10, -4 },
              { -30173, 10, -4 },
              { 45173, 10, -4 },
              { 29618, 10, -4 },
              { 39827, 10, -4 },
              { -35173, 10, -4 },
              { 40035, 10, -4 },
              { 29552, 10, -4 },
              { 15653, 10, -4 },
              { 875, 10, -3 },
              { 875, 10, -3 },
              { 15653, 10, -4 },
              { 903, 10, -4 },
              { -5999, 10, -4 },
              { -5999, 10, -4 },
              { 903, 10, -4 },
              { -17073, 10, -4 },
              { -17073, 10, -4 },
              { 1828, 10, -3 },
              { -33273, 10, -4 },
              { -33273, 10, -4 },
              { 51373, 10, -4 },
              { 42927, 10, -4 },
              { 43156, 10, -4 },
              { 34933, 10, -4 },
              { 32631, 10, -4 },
              { 2417, 10, -3 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                6,
                11,
                12,
                12,
                13,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                21
              },
              aid2 {
                11,
                22,
                16,
                22,
                13,
                14,
                15,
                16,
                17,
                18,
                19,
                20,
                21,
                23,
                23,
                24,
                24
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 424, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 6
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 0
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 3
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value binary '00000371E07BA1000000000000000000000000000000000000003C78
81000000000000B1F400001F00000000000C0CC19E0E37F6F7081400A003266364008288293122
A009D8203E6C988C6EA2C4F9DB9434286CC013C8E827B0C0100E00400100000200000080020000
040000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methoxy-quinazoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-[4-(4-fluorophenyl)-1-piperazinyl]-6-methoxyquinazoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methoxyquinazoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methoxyquinazoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-[4-(4-fluorophenyl)piperazin-1-yl]-6-methoxy-quinazoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "4-[4-(4-fluorophenyl)piperazino]-6-methoxy-quinazoline"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C19H19FN4O/c1-25-16-6-7-18-17(12-16)19(22-13-21-1
8)24-10-8-23(9-11-24)15-4-2-14(20)3-5-15/h2-7,12-13H,8-11H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "KWZRSRMVOGMIKK-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 37, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "338.15428940"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C19H19FN4O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "338.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC2=C(C=C1)N=CN=C2N3CCN(CC3)C4=CC=C(C=C4)F"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "COC1=CC2=C(C=C1)N=CN=C2N3CCN(CC3)C4=CC=C(C=C4)F"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 415, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "338.15428940"
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}